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

C42H52O7 — CID 155553978

IUPAC3-[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
SMILESCOC(=O)/C=C\c1cccc(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)c1
InChIInChI=1S/C42H52O7/c1-27-30-13-14-33-40(4,31(30)25-32(43)36(27)45)19-21-42(6)34-26-39(3,17-16-38(34,2)18-20-41(33,42)5)37(46)49-23-9-22-48-29-11-8-10-28(24-29)12-15-35(44)47-7/h8,10-15,24-25,34,45H,9,16-23,26H2,1-7H3/b15-12-/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyDXMRCVQHDYTRDN-LXXMRRLYSA-N
MW668.87 g/mol
LogP8.81
Rot. Bonds8

About 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

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 (PubChem CID 155553978) has the molecular formula C42H52O7 and a molecular weight of 668.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID155553978
Molecular FormulaC42H52O7
Molecular Weight668.87 g/mol
Exact Mass668.37
IUPAC Name3-[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
SMILESCOC(=O)/C=C\c1cccc(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)c1
InChIInChI=1S/C42H52O7/c1-27-30-13-14-33-40(4,31(30)25-32(43)36(27)45)19-21-42(6)34-26-39(3,17-16-38(34,2)18-20-41(33,42)5)37(46)49-23-9-22-48-29-11-8-10-28(24-29)12-15-35(44)47-7/h8,10-15,24-25,34,45H,9,16-23,26H2,1-7H3/b15-12-/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyDXMRCVQHDYTRDN-LXXMRRLYSA-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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C\c1cccc(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)c1.
What is the InChIKey of 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?
The InChIKey is DXMRCVQHDYTRDN-LXXMRRLYSA-N. The full InChI is InChI=1S/C42H52O7/c1-27-30-13-14-33-40(4,31(30)25-32(43)36(27)45)19-21-42(6)34-26-39(3,17-16-38(34,2)18-20-41(33,42)5)37(46)49-23-9-22-48-29-11-8-10-28(24-29)12-15-35(44)47-7/h8,10-15,24-25,34,45H,9,16-23,26H2,1-7H3/b15-12-/t34-,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 155553978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).