(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one

C29H48O3 — CID 18642922

IUPAC(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
SMILESCCCCCCC1C(=O)[C@@]2(CCCCCC)CC[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C29H48O3/c1-3-5-7-12-16-24-27-23(17-18-25(30)22-14-10-9-11-15-22)26(31)19-21-29(27,28(24)32)20-13-8-6-4-2/h22-27,30-31H,3-16,19-21H2,1-2H3/t23-,24?,25+,26+,27-,29-/m0/s1
InChIKeyFZQNXJUVSKFVCR-CEPRZFAFSA-N
MW444.70 g/mol
LogP6.44
Rot. Bonds11

About (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one

(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one (PubChem CID 18642922) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
PubChem CID18642922
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
SMILESCCCCCCC1C(=O)[C@@]2(CCCCCC)CC[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C29H48O3/c1-3-5-7-12-16-24-27-23(17-18-25(30)22-14-10-9-11-15-22)26(31)19-21-29(27,28(24)32)20-13-8-6-4-2/h22-27,30-31H,3-16,19-21H2,1-2H3/t23-,24?,25+,26+,27-,29-/m0/s1
InChIKeyFZQNXJUVSKFVCR-CEPRZFAFSA-N
XLogP6.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one (CID 18642922) is (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one is CCCCCCC1C(=O)[C@@]2(CCCCCC)CC[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]12.
What is the InChIKey of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
The InChIKey is FZQNXJUVSKFVCR-CEPRZFAFSA-N. The full InChI is InChI=1S/C29H48O3/c1-3-5-7-12-16-24-27-23(17-18-25(30)22-14-10-9-11-15-22)26(31)19-21-29(27,28(24)32)20-13-8-6-4-2/h22-27,30-31H,3-16,19-21H2,1-2H3/t23-,24?,25+,26+,27-,29-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one has a molecular weight of 444.70 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).