2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol

C20H32O3 — CID 21147579

IUPAC2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
SMILESCC(C)(O)C1=CC[C@@]2(C)CC3O[C@]3(C)CCC3O[C@@]3(C)CCC12
InChIInChI=1S/C20H32O3/c1-17(2,21)13-6-9-18(3)12-16-20(5,23-16)11-8-15-19(4,22-15)10-7-14(13)18/h6,14-16,21H,7-12H2,1-5H3/t14?,15?,16?,18-,19-,20+/m0/s1
InChIKeyAOIMAYBIPUIYPH-CNENOYCWSA-N
MW320.47 g/mol
LogP3.99
Rot. Bonds1

About 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol

2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol (PubChem CID 21147579) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
PubChem CID21147579
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol
SMILESCC(C)(O)C1=CC[C@@]2(C)CC3O[C@]3(C)CCC3O[C@@]3(C)CCC12
InChIInChI=1S/C20H32O3/c1-17(2,21)13-6-9-18(3)12-16-20(5,23-16)11-8-15-19(4,22-15)10-7-14(13)18/h6,14-16,21H,7-12H2,1-5H3/t14?,15?,16?,18-,19-,20+/m0/s1
InChIKeyAOIMAYBIPUIYPH-CNENOYCWSA-N
XLogP3.99
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol?
The IUPAC name of 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol (CID 21147579) is 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol is CC(C)(O)C1=CC[C@@]2(C)CC3O[C@]3(C)CCC3O[C@@]3(C)CCC12.
What is the InChIKey of 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol?
The InChIKey is AOIMAYBIPUIYPH-CNENOYCWSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2,21)13-6-9-18(3)12-16-20(5,23-16)11-8-15-19(4,22-15)10-7-14(13)18/h6,14-16,21H,7-12H2,1-5H3/t14?,15?,16?,18-,19-,20+/m0/s1.
What are the key properties of 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol?
2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol has a molecular weight of 320.47 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,10S)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-14-yl]propan-2-ol is sourced from PubChem (CID 21147579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).