(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid

C20H30O4 — CID 10925680

IUPAC(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C[C@](C)(O)CC[C@]1(C)C2=CC(=O)C[C@](C)(C(=O)O)[C@H]2CC[C@H]1C
InChIInChI=1S/C20H30O4/c1-6-18(3,24)9-10-19(4)13(2)7-8-15-16(19)11-14(21)12-20(15,5)17(22)23/h6,11,13,15,24H,1,7-10,12H2,2-5H3,(H,22,23)/t13-,15+,18+,19+,20+/m1/s1
InChIKeyWRUUAUYSSLTCMP-DDYJPHFUSA-N
MW334.46 g/mol
LogP3.75
Rot. Bonds5

About (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid

(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 10925680) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid
PubChem CID10925680
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C[C@](C)(O)CC[C@]1(C)C2=CC(=O)C[C@](C)(C(=O)O)[C@H]2CC[C@H]1C
InChIInChI=1S/C20H30O4/c1-6-18(3,24)9-10-19(4)13(2)7-8-15-16(19)11-14(21)12-20(15,5)17(22)23/h6,11,13,15,24H,1,7-10,12H2,2-5H3,(H,22,23)/t13-,15+,18+,19+,20+/m1/s1
InChIKeyWRUUAUYSSLTCMP-DDYJPHFUSA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid (CID 10925680) is (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid is C=C[C@](C)(O)CC[C@]1(C)C2=CC(=O)C[C@](C)(C(=O)O)[C@H]2CC[C@H]1C.
What is the InChIKey of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is WRUUAUYSSLTCMP-DDYJPHFUSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-18(3,24)9-10-19(4)13(2)7-8-15-16(19)11-14(21)12-20(15,5)17(22)23/h6,11,13,15,24H,1,7-10,12H2,2-5H3,(H,22,23)/t13-,15+,18+,19+,20+/m1/s1.
What are the key properties of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid?
(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 10925680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).