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

C42H48O5 — CID 171356302

IUPACprop-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
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6cccc(C)c6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C42H48O5/c1-9-23-46-37(45)39(5)18-17-38(4)19-21-41(7)33-15-14-30-28(3)36(47-35(44)16-13-29-12-10-11-27(2)24-29)32(43)25-31(30)40(33,6)20-22-42(41,8)34(38)26-39/h1,10-16,24-25,34H,17-23,26H2,2-8H3/b16-13+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyALMMHRLUNOQJPP-ZTTGVEBKSA-N
MW632.84 g/mol
LogP8.80
Rot. Bonds5

About 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

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 (PubChem CID 171356302) has the molecular formula C42H48O5 and a molecular weight of 632.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID171356302
Molecular FormulaC42H48O5
Molecular Weight632.84 g/mol
Exact Mass632.35
IUPAC Nameprop-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
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6cccc(C)c6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C42H48O5/c1-9-23-46-37(45)39(5)18-17-38(4)19-21-41(7)33-15-14-30-28(3)36(47-35(44)16-13-29-12-10-11-27(2)24-29)32(43)25-31(30)40(33,6)20-22-42(41,8)34(38)26-39/h1,10-16,24-25,34H,17-23,26H2,2-8H3/b16-13+/t34-,38-,39-,40+,41-,42+/m1/s1
InChIKeyALMMHRLUNOQJPP-ZTTGVEBKSA-N
XLogP8.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6cccc(C)c6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is ALMMHRLUNOQJPP-ZTTGVEBKSA-N. The full InChI is InChI=1S/C42H48O5/c1-9-23-46-37(45)39(5)18-17-38(4)19-21-41(7)33-15-14-30-28(3)36(47-35(44)16-13-29-12-10-11-27(2)24-29)32(43)25-31(30)40(33,6)20-22-42(41,8)34(38)26-39/h1,10-16,24-25,34H,17-23,26H2,2-8H3/b16-13+/t34-,38-,39-,40+,41-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 632.84 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171356302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).