5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one

C30H44O6 — CID 10743997

IUPAC5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one
SMILESC=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]32C)[C@H](O)O1
InChIInChI=1S/C30H44O6/c1-16(21-14-24(32)28(4,5)36-21)20-10-8-17(26(34)35-20)18-9-11-23-29(18,6)13-12-22-27(2,3)25(33)19(31)15-30(22,23)7/h8,14,18-20,22-23,25-26,31,33-34H,1,9-13,15H2,2-7H3/t18-,19+,20-,22-,23-,25-,26+,29-,30-/m0/s1
InChIKeyMHETUFPYEAZBMK-MKZYURAWSA-N
MW500.68 g/mol
LogP4.44
Rot. Bonds3

About 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one

5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one (PubChem CID 10743997) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one
PubChem CID10743997
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one
SMILESC=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]32C)[C@H](O)O1
InChIInChI=1S/C30H44O6/c1-16(21-14-24(32)28(4,5)36-21)20-10-8-17(26(34)35-20)18-9-11-23-29(18,6)13-12-22-27(2,3)25(33)19(31)15-30(22,23)7/h8,14,18-20,22-23,25-26,31,33-34H,1,9-13,15H2,2-7H3/t18-,19+,20-,22-,23-,25-,26+,29-,30-/m0/s1
InChIKeyMHETUFPYEAZBMK-MKZYURAWSA-N
XLogP4.44
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one with MolForge

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Related Compounds

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CID 163079731
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CID 139052393
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CID 23132192
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
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methyl (1R,3aS,5bS,9R,10R,11aR)-9,10-dihydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
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(2R,3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol
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CID 163190576
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one (CID 10743997) is 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one is C=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]32C)[C@H](O)O1.
What is the InChIKey of 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one?
The InChIKey is MHETUFPYEAZBMK-MKZYURAWSA-N. The full InChI is InChI=1S/C30H44O6/c1-16(21-14-24(32)28(4,5)36-21)20-10-8-17(26(34)35-20)18-9-11-23-29(18,6)13-12-22-27(2,3)25(33)19(31)15-30(22,23)7/h8,14,18-20,22-23,25-26,31,33-34H,1,9-13,15H2,2-7H3/t18-,19+,20-,22-,23-,25-,26+,29-,30-/m0/s1.
What are the key properties of 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one?
5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one has a molecular weight of 500.68 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bS)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 10743997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).