(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol

C20H18O3 — CID 91827184

IUPAC(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
SMILESCc1c(C)c2c3c(ccc2c2ccccc12)[C@@H](O)[C@H](O)[C@@H]1O[C@H]31
InChIInChI=1S/C20H18O3/c1-9-10(2)15-13(12-6-4-3-5-11(9)12)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m1/s1
InChIKeyGTDVLOQPWWYRHL-WCIQWLHISA-N
MW306.36 g/mol
LogP3.46
Rot. Bonds

About (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol

(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol (PubChem CID 91827184) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol.

Molecular Properties

Compound Name(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
PubChem CID91827184
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
SMILESCc1c(C)c2c3c(ccc2c2ccccc12)[C@@H](O)[C@H](O)[C@@H]1O[C@H]31
InChIInChI=1S/C20H18O3/c1-9-10(2)15-13(12-6-4-3-5-11(9)12)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m1/s1
InChIKeyGTDVLOQPWWYRHL-WCIQWLHISA-N
XLogP3.46
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol?
The IUPAC name of (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol (CID 91827184) is (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol.
What is the SMILES notation for (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol?
The canonical SMILES for (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol is Cc1c(C)c2c3c(ccc2c2ccccc12)[C@@H](O)[C@H](O)[C@@H]1O[C@H]31.
What is the InChIKey of (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol?
The InChIKey is GTDVLOQPWWYRHL-WCIQWLHISA-N. The full InChI is InChI=1S/C20H18O3/c1-9-10(2)15-13(12-6-4-3-5-11(9)12)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol?
(3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol has a molecular weight of 306.36 g/mol, XLogP of 3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,7R)-18,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol is sourced from PubChem (CID 91827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).