(2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol

C20H18O4 — CID 10336244

IUPAC(2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol
SMILESCC1(C)C=Cc2c(ccc3c2OC[C@H]2c4ccc(O)cc4O[C@@H]32)O1
InChIInChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
InChIKeyQGPHRCQDTPCIQI-KXBFYZLASA-N
MW322.36 g/mol
LogP4.19
Rot. Bonds

About (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol

(2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol (PubChem CID 10336244) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol.

Molecular Properties

Compound Name(2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol
PubChem CID10336244
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol
SMILESCC1(C)C=Cc2c(ccc3c2OC[C@H]2c4ccc(O)cc4O[C@@H]32)O1
InChIInChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
InChIKeyQGPHRCQDTPCIQI-KXBFYZLASA-N
XLogP4.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol?
The IUPAC name of (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol (CID 10336244) is (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol.
What is the SMILES notation for (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol?
The canonical SMILES for (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol is CC1(C)C=Cc2c(ccc3c2OC[C@H]2c4ccc(O)cc4O[C@@H]32)O1.
What is the InChIKey of (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol?
The InChIKey is QGPHRCQDTPCIQI-KXBFYZLASA-N. The full InChI is InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol?
(2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol has a molecular weight of 322.36 g/mol, XLogP of 4.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol is sourced from PubChem (CID 10336244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).