3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C42H52O7 — CID 155554779

IUPAC3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OCCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc1
InChIInChI=1S/C42H52O7/c1-27-30-14-15-33-40(4,31(30)25-32(43)36(27)45)20-22-42(6)34-26-39(3,18-17-38(34,2)19-21-41(33,42)5)37(46)49-24-8-23-48-29-12-9-28(10-13-29)11-16-35(44)47-7/h9-16,25,34,45H,8,17-24,26H2,1-7H3/b16-11+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyRROCDNLTUDGIJV-PVDWFXOXSA-N
MW668.87 g/mol
LogP8.81
Rot. Bonds8

About 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 155554779) has the molecular formula C42H52O7 and a molecular weight of 668.87 g/mol. Its IUPAC name is 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Name3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID155554779
Molecular FormulaC42H52O7
Molecular Weight668.87 g/mol
Exact Mass668.37
IUPAC Name3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OCCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc1
InChIInChI=1S/C42H52O7/c1-27-30-14-15-33-40(4,31(30)25-32(43)36(27)45)20-22-42(6)34-26-39(3,18-17-38(34,2)19-21-41(33,42)5)37(46)49-24-8-23-48-29-12-9-28(10-13-29)11-16-35(44)47-7/h9-16,25,34,45H,8,17-24,26H2,1-7H3/b16-11+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyRROCDNLTUDGIJV-PVDWFXOXSA-N
XLogP8.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Related Compounds

3-[3-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 155553978
2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 155545072
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
2-[(Z)-3-cyano-3-(4-methylphenyl)prop-2-enoyl]oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 155547020
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxy-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 171356302
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174
ethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-phenylmethoxy-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145300928
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(diethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134140787
(1S,11R,14S,15S,18S,21S)-N-(1,3-dihydroxypropan-2-yl)-7-hydroxy-1,6,11,14,18,21-hexamethyl-8-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,4,6,9-tetraene-18-carboxamide
CID 145301050
[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
CID 118404334
(6aS,6bS,8aS,11R,12aR,14aR)-11-(1-aminoethenyl)-4,6a,6b,8a,11,14a-hexamethyl-3-(3-methylbut-2-enoxy)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 129067607

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 155554779) is 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is COC(=O)/C=C/c1ccc(OCCCOC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc1.
What is the InChIKey of 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is RROCDNLTUDGIJV-PVDWFXOXSA-N. The full InChI is InChI=1S/C42H52O7/c1-27-30-14-15-33-40(4,31(30)25-32(43)36(27)45)20-22-42(6)34-26-39(3,18-17-38(34,2)19-21-41(33,42)5)37(46)49-24-8-23-48-29-12-9-28(10-13-29)11-16-35(44)47-7/h9-16,25,34,45H,8,17-24,26H2,1-7H3/b16-11+/t34-,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 668.87 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]propyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 155554779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).