(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one

C28H38O4 — CID 25156146

IUPAC(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
SMILESCOc1cc(C)c2c(c1)C=C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2
InChIInChI=1S/C28H38O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h9,12-14,30H,8,10-11,15-17H2,1-7H3/t26-,27-,28-/m1/s1
InChIKeyRHDGWMARJHUFRF-JCYYIGJDSA-N
MW438.61 g/mol
LogP6.18
Rot. Bonds5

About (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one

(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one (PubChem CID 25156146) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
PubChem CID25156146
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
SMILESCOc1cc(C)c2c(c1)C=C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2
InChIInChI=1S/C28H38O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h9,12-14,30H,8,10-11,15-17H2,1-7H3/t26-,27-,28-/m1/s1
InChIKeyRHDGWMARJHUFRF-JCYYIGJDSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The IUPAC name of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one (CID 25156146) is (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The canonical SMILES for (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one is COc1cc(C)c2c(c1)C=C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2.
What is the InChIKey of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
The InChIKey is RHDGWMARJHUFRF-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H38O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h9,12-14,30H,8,10-11,15-17H2,1-7H3/t26-,27-,28-/m1/s1.
What are the key properties of (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one?
(3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one has a molecular weight of 438.61 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2-hydroxy-2-methylpropyl)-6-[[(2S)-6-methoxy-2,8-dimethylchromen-2-yl]methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one is sourced from PubChem (CID 25156146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).