(1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol

C13H18O2 — CID 134940319

IUPAC(1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol
SMILESCC12C[C@@]34C=C[C@@H](O)CC3C(CC1C4)O2
InChIInChI=1S/C13H18O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,8-11,14H,4-7H2,1H3/t8?,9-,10?,11?,12?,13+/m1/s1
InChIKeyRXHVZXUIRJEGME-PNDNUGFBSA-N
MW206.28 g/mol
LogP1.88
Rot. Bonds

About (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol

(1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol (PubChem CID 134940319) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol.

Molecular Properties

Compound Name(1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol
PubChem CID134940319
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol
SMILESCC12C[C@@]34C=C[C@@H](O)CC3C(CC1C4)O2
InChIInChI=1S/C13H18O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,8-11,14H,4-7H2,1H3/t8?,9-,10?,11?,12?,13+/m1/s1
InChIKeyRXHVZXUIRJEGME-PNDNUGFBSA-N
XLogP1.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol?
The IUPAC name of (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol (CID 134940319) is (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol.
What is the SMILES notation for (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol?
The canonical SMILES for (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol is CC12C[C@@]34C=C[C@@H](O)CC3C(CC1C4)O2.
What is the InChIKey of (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol?
The InChIKey is RXHVZXUIRJEGME-PNDNUGFBSA-N. The full InChI is InChI=1S/C13H18O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,8-11,14H,4-7H2,1H3/t8?,9-,10?,11?,12?,13+/m1/s1.
What are the key properties of (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol?
(1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol has a molecular weight of 206.28 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-ol is sourced from PubChem (CID 134940319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).