(1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid

C20H30O4 — CID 118722631

IUPAC(1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid
SMILESC[C@]12CCC3=C(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)[C@H]1OC[C@@H]2O
InChIInChI=1S/C20H30O4/c1-18-8-4-9-19(2,17(22)23)14(18)6-5-12-13(18)7-10-20(3)15(21)11-24-16(12)20/h14-16,21H,4-11H2,1-3H3,(H,22,23)/t14-,15-,16+,18-,19+,20+/m0/s1
InChIKeyDHNPDIUJAHKZCY-LOBZHTCKSA-N
MW334.46 g/mol
LogP3.53
Rot. Bonds1

About (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid

(1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid (PubChem CID 118722631) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid
PubChem CID118722631
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid
SMILESC[C@]12CCC3=C(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)[C@H]1OC[C@@H]2O
InChIInChI=1S/C20H30O4/c1-18-8-4-9-19(2,17(22)23)14(18)6-5-12-13(18)7-10-20(3)15(21)11-24-16(12)20/h14-16,21H,4-11H2,1-3H3,(H,22,23)/t14-,15-,16+,18-,19+,20+/m0/s1
InChIKeyDHNPDIUJAHKZCY-LOBZHTCKSA-N
XLogP3.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid with MolForge

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Related Compounds

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CID 127041906
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Alisol F 24-acetate
CID 5317294
[(3R,4S,6R)-2,4-dihydroxy-2-methyl-6-[(5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] acetate
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Futronolide
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(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 15839566
(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid
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(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 11450401
(1R,3aR,5aS,9aS,11aS)-6,6,9a,11a-tetramethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1-ol
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(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid
CID 21582649

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid?
The IUPAC name of (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid (CID 118722631) is (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid.
What is the SMILES notation for (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid?
The canonical SMILES for (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid is C[C@]12CCC3=C(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)[C@H]1OC[C@@H]2O.
What is the InChIKey of (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid?
The InChIKey is DHNPDIUJAHKZCY-LOBZHTCKSA-N. The full InChI is InChI=1S/C20H30O4/c1-18-8-4-9-19(2,17(22)23)14(18)6-5-12-13(18)7-10-20(3)15(21)11-24-16(12)20/h14-16,21H,4-11H2,1-3H3,(H,22,23)/t14-,15-,16+,18-,19+,20+/m0/s1.
What are the key properties of (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid?
(1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aS,6R,9aR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid is sourced from PubChem (CID 118722631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).