(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one

C17H18O4 — CID 124923825

IUPAC(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one
SMILESCOC1(OC)c2ccccc2C(=O)[C@@]23O[C@]12[C@H]1CC[C@H]3C1
InChIInChI=1S/C17H18O4/c1-19-17(20-2)13-6-4-3-5-12(13)14(18)15-10-7-8-11(9-10)16(15,17)21-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11-,15+,16-/m0/s1
InChIKeyNVUKXINSKXVELQ-QMMBQJITSA-N
MW286.33 g/mol
LogP2.27
Rot. Bonds2

About (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one

(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one (PubChem CID 124923825) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one
PubChem CID124923825
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one
SMILESCOC1(OC)c2ccccc2C(=O)[C@@]23O[C@]12[C@H]1CC[C@H]3C1
InChIInChI=1S/C17H18O4/c1-19-17(20-2)13-6-4-3-5-12(13)14(18)15-10-7-8-11(9-10)16(15,17)21-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11-,15+,16-/m0/s1
InChIKeyNVUKXINSKXVELQ-QMMBQJITSA-N
XLogP2.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one?
The IUPAC name of (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one (CID 124923825) is (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one.
What is the SMILES notation for (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one?
The canonical SMILES for (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one is COC1(OC)c2ccccc2C(=O)[C@@]23O[C@]12[C@H]1CC[C@H]3C1.
What is the InChIKey of (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one?
The InChIKey is NVUKXINSKXVELQ-QMMBQJITSA-N. The full InChI is InChI=1S/C17H18O4/c1-19-17(20-2)13-6-4-3-5-12(13)14(18)15-10-7-8-11(9-10)16(15,17)21-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11-,15+,16-/m0/s1.
What are the key properties of (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one?
(1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one has a molecular weight of 286.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11S,14S)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7-trien-2-one is sourced from PubChem (CID 124923825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).