(4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione

C27H42O4 — CID 24853962

IUPAC(4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=CC(=O)C3=C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIInChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h15-19,21-22,28-29H,6-14H2,1-5H3/t18-,19-,21-,22+,26-,27+/m1/s1
InChIKeyCUXKHWOVNBHMCR-XUZVPHHTSA-N
MW430.63 g/mol
LogP5.03
Rot. Bonds8

About (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione

(4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione (PubChem CID 24853962) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione
PubChem CID24853962
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=CC(=O)C3=C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIInChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h15-19,21-22,28-29H,6-14H2,1-5H3/t18-,19-,21-,22+,26-,27+/m1/s1
InChIKeyCUXKHWOVNBHMCR-XUZVPHHTSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione?
The IUPAC name of (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione (CID 24853962) is (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione?
The canonical SMILES for (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=CC(=O)C3=C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO.
What is the InChIKey of (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione?
The InChIKey is CUXKHWOVNBHMCR-XUZVPHHTSA-N. The full InChI is InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h15-19,21-22,28-29H,6-14H2,1-5H3/t18-,19-,21-,22+,26-,27+/m1/s1.
What are the key properties of (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione?
(4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione has a molecular weight of 430.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-7-hydroxy-3-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione is sourced from PubChem (CID 24853962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).