(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene

C19H22O2 — CID 124922524

IUPAC(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
SMILESCOC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C19H22O2/c1-20-19(21-2)15-9-10-16(19)18-14-8-7-13(17(15)18)11-5-3-4-6-12(11)14/h3-6,9-10,13-18H,7-8H2,1-2H3/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyTXQRANBDSQOWKX-QQCJEOGWSA-N
MW282.38 g/mol
LogP3.70
Rot. Bonds2

About (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene

(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene (PubChem CID 124922524) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene.

Molecular Properties

Compound Name(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
PubChem CID124922524
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
SMILESCOC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C19H22O2/c1-20-19(21-2)15-9-10-16(19)18-14-8-7-13(17(15)18)11-5-3-4-6-12(11)14/h3-6,9-10,13-18H,7-8H2,1-2H3/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyTXQRANBDSQOWKX-QQCJEOGWSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
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11-benzhydryl-11-methoxytricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
The IUPAC name of (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene (CID 124922524) is (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene.
What is the SMILES notation for (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
The canonical SMILES for (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene is COC1(OC)[C@H]2C=C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
The InChIKey is TXQRANBDSQOWKX-QQCJEOGWSA-N. The full InChI is InChI=1S/C19H22O2/c1-20-19(21-2)15-9-10-16(19)18-14-8-7-13(17(15)18)11-5-3-4-6-12(11)14/h3-6,9-10,13-18H,7-8H2,1-2H3/t13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene has a molecular weight of 282.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene is sourced from PubChem (CID 124922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).