(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

C18H26O4 — CID 162658423

IUPAC(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESCOc1cc([C@H]2CC(C)(O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1O
InChIInChI=1S/C18H26O4/c1-11-4-6-13-15(8-11)22-17(10-18(13,2)20)12-5-7-14(19)16(9-12)21-3/h5,7,9,11,13,15,17,19-20H,4,6,8,10H2,1-3H3/t11-,13-,15-,17-,18?/m1/s1
InChIKeyAHHHNIACCMXMGX-JLNAFUKRSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds2

About (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (PubChem CID 162658423) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
PubChem CID162658423
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESCOc1cc([C@H]2CC(C)(O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1O
InChIInChI=1S/C18H26O4/c1-11-4-6-13-15(8-11)22-17(10-18(13,2)20)12-5-7-14(19)16(9-12)21-3/h5,7,9,11,13,15,17,19-20H,4,6,8,10H2,1-3H3/t11-,13-,15-,17-,18?/m1/s1
InChIKeyAHHHNIACCMXMGX-JLNAFUKRSA-N
XLogP3.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The IUPAC name of (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (CID 162658423) is (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.
What is the SMILES notation for (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The canonical SMILES for (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is COc1cc([C@H]2CC(C)(O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1O.
What is the InChIKey of (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The InChIKey is AHHHNIACCMXMGX-JLNAFUKRSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-4-6-13-15(8-11)22-17(10-18(13,2)20)12-5-7-14(19)16(9-12)21-3/h5,7,9,11,13,15,17,19-20H,4,6,8,10H2,1-3H3/t11-,13-,15-,17-,18?/m1/s1.
What are the key properties of (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol has a molecular weight of 306.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is sourced from PubChem (CID 162658423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).