(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol

C23H22O4 — CID 143095082

IUPAC(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol
SMILESC=C1c2ccc3c(c2O[C@@H]2COc4cc(C)c(O)cc4[C@H]12)C=CC(C)(C)O3
InChIInChI=1S/C23H22O4/c1-12-9-19-16(10-17(12)24)21-13(2)14-5-6-18-15(7-8-23(3,4)27-18)22(14)26-20(21)11-25-19/h5-10,20-21,24H,2,11H2,1,3-4H3/t20-,21+/m1/s1
InChIKeyCABBNRBNPMUNEB-RTWAWAEBSA-N
MW362.43 g/mol
LogP4.84
Rot. Bonds

About (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol

(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol (PubChem CID 143095082) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol.

Molecular Properties

Compound Name(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol
PubChem CID143095082
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol
SMILESC=C1c2ccc3c(c2O[C@@H]2COc4cc(C)c(O)cc4[C@H]12)C=CC(C)(C)O3
InChIInChI=1S/C23H22O4/c1-12-9-19-16(10-17(12)24)21-13(2)14-5-6-18-15(7-8-23(3,4)27-18)22(14)26-20(21)11-25-19/h5-10,20-21,24H,2,11H2,1,3-4H3/t20-,21+/m1/s1
InChIKeyCABBNRBNPMUNEB-RTWAWAEBSA-N
XLogP4.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol?
The IUPAC name of (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol (CID 143095082) is (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol.
What is the SMILES notation for (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol?
The canonical SMILES for (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol is C=C1c2ccc3c(c2O[C@@H]2COc4cc(C)c(O)cc4[C@H]12)C=CC(C)(C)O3.
What is the InChIKey of (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol?
The InChIKey is CABBNRBNPMUNEB-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H22O4/c1-12-9-19-16(10-17(12)24)21-13(2)14-5-6-18-15(7-8-23(3,4)27-18)22(14)26-20(21)11-25-19/h5-10,20-21,24H,2,11H2,1,3-4H3/t20-,21+/m1/s1.
What are the key properties of (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol?
(1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol has a molecular weight of 362.43 g/mol, XLogP of 4.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-7,7,18-trimethyl-13-methylidene-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-17-ol is sourced from PubChem (CID 143095082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).