(1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one

C28H46O4 — CID 70696532

IUPAC(1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO)C(C)C
InChIInChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3/t19-,20+,21-,22-,23+,24+,26-,27-,28+/m1/s1
InChIKeyNKDBUQIVVQRQDP-WKSRLYGESA-N
MW446.67 g/mol
LogP5.31
Rot. Bonds8

About (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one

(1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one (PubChem CID 70696532) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one.

Molecular Properties

Compound Name(1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
PubChem CID70696532
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO)C(C)C
InChIInChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3/t19-,20+,21-,22-,23+,24+,26-,27-,28+/m1/s1
InChIKeyNKDBUQIVVQRQDP-WKSRLYGESA-N
XLogP5.31
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
The IUPAC name of (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one (CID 70696532) is (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one.
What is the SMILES notation for (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
The canonical SMILES for (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one is C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO)C(C)C.
What is the InChIKey of (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
The InChIKey is NKDBUQIVVQRQDP-WKSRLYGESA-N. The full InChI is InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3/t19-,20+,21-,22-,23+,24+,26-,27-,28+/m1/s1.
What are the key properties of (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
(1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one has a molecular weight of 446.67 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3R,4aS,7S,8aR)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one is sourced from PubChem (CID 70696532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).