(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol

C21H30O5 — CID 100927424

IUPAC(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@]13CC[C@](O)(OC1)C(C)(C)[C@@H]3C[C@H]2O
InChIInChI=1S/C21H30O5/c1-11(2)12-8-13-14(22)9-15-19(3,4)21(24)7-6-20(15,10-26-21)16(13)17(23)18(12)25-5/h8,11,14-15,22-24H,6-7,9-10H2,1-5H3/t14-,15+,20-,21+/m1/s1
InChIKeyKUESBQLQDMKBNP-CALQCPNCSA-N
MW362.47 g/mol
LogP3.35
Rot. Bonds2

About (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol

(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol (PubChem CID 100927424) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol.

Molecular Properties

Compound Name(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol
PubChem CID100927424
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@]13CC[C@](O)(OC1)C(C)(C)[C@@H]3C[C@H]2O
InChIInChI=1S/C21H30O5/c1-11(2)12-8-13-14(22)9-15-19(3,4)21(24)7-6-20(15,10-26-21)16(13)17(23)18(12)25-5/h8,11,14-15,22-24H,6-7,9-10H2,1-5H3/t14-,15+,20-,21+/m1/s1
InChIKeyKUESBQLQDMKBNP-CALQCPNCSA-N
XLogP3.35
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol?
The IUPAC name of (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol (CID 100927424) is (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol.
What is the SMILES notation for (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol?
The canonical SMILES for (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol is COc1c(C(C)C)cc2c(c1O)[C@]13CC[C@](O)(OC1)C(C)(C)[C@@H]3C[C@H]2O.
What is the InChIKey of (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol?
The InChIKey is KUESBQLQDMKBNP-CALQCPNCSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)12-8-13-14(22)9-15-19(3,4)21(24)7-6-20(15,10-26-21)16(13)17(23)18(12)25-5/h8,11,14-15,22-24H,6-7,9-10H2,1-5H3/t14-,15+,20-,21+/m1/s1.
What are the key properties of (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol?
(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol has a molecular weight of 362.47 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol is sourced from PubChem (CID 100927424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).