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

C30H50O5 — CID 10719879

IUPAC(1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
SMILESCC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@H]2C(=O)[C@@]3(C)CC[C@H](O)C[C@@]34O[C@H]4[C@@H]2O)[C@]1(C)CCO
InChIInChI=1S/C30H50O5/c1-16(2)18(4)28(6)15-22(28)17(3)20-8-9-21(27(20,5)12-13-31)23-24(33)26-30(35-26)14-19(32)10-11-29(30,7)25(23)34/h16-24,26,31-33H,8-15H2,1-7H3/t17-,18+,19-,20+,21-,22+,23+,24+,26-,27+,28+,29+,30-/m0/s1
InChIKeyHLIKJFSNOAKWBO-YTVAPMNTSA-N
MW490.73 g/mol
LogP4.60
Rot. Bonds7

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

(1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one (PubChem CID 10719879) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one.

Molecular Properties

Compound Name(1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
PubChem CID10719879
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
SMILESCC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@H]2C(=O)[C@@]3(C)CC[C@H](O)C[C@@]34O[C@H]4[C@@H]2O)[C@]1(C)CCO
InChIInChI=1S/C30H50O5/c1-16(2)18(4)28(6)15-22(28)17(3)20-8-9-21(27(20,5)12-13-31)23-24(33)26-30(35-26)14-19(32)10-11-29(30,7)25(23)34/h16-24,26,31-33H,8-15H2,1-7H3/t17-,18+,19-,20+,21-,22+,23+,24+,26-,27+,28+,29+,30-/m0/s1
InChIKeyHLIKJFSNOAKWBO-YTVAPMNTSA-N
XLogP4.60
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]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,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
The IUPAC name of (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one (CID 10719879) is (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]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,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
The canonical SMILES for (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one is CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@H]2C(=O)[C@@]3(C)CC[C@H](O)C[C@@]34O[C@H]4[C@@H]2O)[C@]1(C)CCO.
What is the InChIKey of (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
The InChIKey is HLIKJFSNOAKWBO-YTVAPMNTSA-N. The full InChI is InChI=1S/C30H50O5/c1-16(2)18(4)28(6)15-22(28)17(3)20-8-9-21(27(20,5)12-13-31)23-24(33)26-30(35-26)14-19(32)10-11-29(30,7)25(23)34/h16-24,26,31-33H,8-15H2,1-7H3/t17-,18+,19-,20+,21-,22+,23+,24+,26-,27+,28+,29+,30-/m0/s1.
What are the key properties of (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one?
(1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one has a molecular weight of 490.73 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,3R,4aS,7S,8aR)-2,7-dihydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one is sourced from PubChem (CID 10719879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).