(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one

C25H38O5 — CID 163186628

IUPAC(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)O/C1=C\[C@H](O)[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O1
InChIInChI=1S/C25H38O5/c1-15-12-20(28)29-17(15)13-19(27)24(5)11-8-18-23(4)10-7-9-22(2,3)21(23)16(26)14-25(18,6)30-24/h12-13,16,18-19,21,26-27H,7-11,14H2,1-6H3/b17-13-/t16-,18+,19-,21-,23+,24+,25+/m0/s1
InChIKeyHXIGCIAAEQXXQZ-SKHJZJDCSA-N
MW418.57 g/mol
LogP4.28
Rot. Bonds2

About (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one

(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one (PubChem CID 163186628) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one
PubChem CID163186628
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)O/C1=C\[C@H](O)[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O1
InChIInChI=1S/C25H38O5/c1-15-12-20(28)29-17(15)13-19(27)24(5)11-8-18-23(4)10-7-9-22(2,3)21(23)16(26)14-25(18,6)30-24/h12-13,16,18-19,21,26-27H,7-11,14H2,1-6H3/b17-13-/t16-,18+,19-,21-,23+,24+,25+/m0/s1
InChIKeyHXIGCIAAEQXXQZ-SKHJZJDCSA-N
XLogP4.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one with MolForge

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Related Compounds

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CID 85102409

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one (CID 163186628) is (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one is CC1=CC(=O)O/C1=C\[C@H](O)[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O1.
What is the InChIKey of (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one?
The InChIKey is HXIGCIAAEQXXQZ-SKHJZJDCSA-N. The full InChI is InChI=1S/C25H38O5/c1-15-12-20(28)29-17(15)13-19(27)24(5)11-8-18-23(4)10-7-9-22(2,3)21(23)16(26)14-25(18,6)30-24/h12-13,16,18-19,21,26-27H,7-11,14H2,1-6H3/b17-13-/t16-,18+,19-,21-,23+,24+,25+/m0/s1.
What are the key properties of (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one?
(5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one has a molecular weight of 418.57 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2S)-2-[(3R,4aR,6S,6aS,10aS,10bR)-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethylidene]-4-methylfuran-2-one is sourced from PubChem (CID 163186628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).