(2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one

C29H50O4 — CID 102202273

IUPAC(2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one
SMILESCC(=O)[C@@]12O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC[C@]1(O)C(=O)C(C)=C2C
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(32)26(31)23(5)24(6)29(28,33-27)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28-,29+/m0/s1
InChIKeyXJXVHMRPDRDXEA-XIFCMFAJSA-N
MW462.72 g/mol
LogP6.97
Rot. Bonds13

About (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one

(2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one (PubChem CID 102202273) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one.

Molecular Properties

Compound Name(2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one
PubChem CID102202273
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name(2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one
SMILESCC(=O)[C@@]12O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC[C@]1(O)C(=O)C(C)=C2C
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(32)26(31)23(5)24(6)29(28,33-27)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28-,29+/m0/s1
InChIKeyXJXVHMRPDRDXEA-XIFCMFAJSA-N
XLogP6.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one?
The IUPAC name of (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one (CID 102202273) is (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one.
What is the SMILES notation for (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one?
The canonical SMILES for (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one is CC(=O)[C@@]12O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC[C@]1(O)C(=O)C(C)=C2C.
What is the InChIKey of (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one?
The InChIKey is XJXVHMRPDRDXEA-XIFCMFAJSA-N. The full InChI is InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(32)26(31)23(5)24(6)29(28,33-27)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28-,29+/m0/s1.
What are the key properties of (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one?
(2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one has a molecular weight of 462.72 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7aS)-7a-acetyl-4a-hydroxy-2,6,7-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrocyclopenta[b]pyran-5-one is sourced from PubChem (CID 102202273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).