[(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol

C17H22O4 — CID 10803435

IUPAC[(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol
SMILESC[C@@]12C=C[C@@H](O1)[C@]1(CO)[C@@]2(CO)[C@H]2C=C3CCCC[C@]31O2
InChIInChI=1S/C17H22O4/c1-14-7-5-12(20-14)16(10-19)15(14,9-18)13-8-11-4-2-3-6-17(11,16)21-13/h5,7-8,12-13,18-19H,2-4,6,9-10H2,1H3/t12-,13-,14+,15+,16-,17+/m1/s1
InChIKeyQSGLJLMOWXNEIT-BPXZUEPWSA-N
MW290.36 g/mol
LogP1.32
Rot. Bonds2

About [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol

[(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol (PubChem CID 10803435) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol
PubChem CID10803435
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol
SMILESC[C@@]12C=C[C@@H](O1)[C@]1(CO)[C@@]2(CO)[C@H]2C=C3CCCC[C@]31O2
InChIInChI=1S/C17H22O4/c1-14-7-5-12(20-14)16(10-19)15(14,9-18)13-8-11-4-2-3-6-17(11,16)21-13/h5,7-8,12-13,18-19H,2-4,6,9-10H2,1H3/t12-,13-,14+,15+,16-,17+/m1/s1
InChIKeyQSGLJLMOWXNEIT-BPXZUEPWSA-N
XLogP1.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol with MolForge

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Related Compounds

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CID 10261661
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol?
The IUPAC name of [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol (CID 10803435) is [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol.
What is the SMILES notation for [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol?
The canonical SMILES for [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol is C[C@@]12C=C[C@@H](O1)[C@]1(CO)[C@@]2(CO)[C@H]2C=C3CCCC[C@]31O2.
What is the InChIKey of [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol?
The InChIKey is QSGLJLMOWXNEIT-BPXZUEPWSA-N. The full InChI is InChI=1S/C17H22O4/c1-14-7-5-12(20-14)16(10-19)15(14,9-18)13-8-11-4-2-3-6-17(11,16)21-13/h5,7-8,12-13,18-19H,2-4,6,9-10H2,1H3/t12-,13-,14+,15+,16-,17+/m1/s1.
What are the key properties of [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol?
[(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol has a molecular weight of 290.36 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,6S,7R,8R)-7-(hydroxymethyl)-6-methyl-15,16-dioxapentacyclo[6.6.1.13,6.01,10.02,7]hexadeca-4,9-dien-2-yl]methanol is sourced from PubChem (CID 10803435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).