1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one

C15H24O4 — CID 139590434

IUPAC1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@@]1(O)C=C[C@H]2C[C@@H](CO)CC[C@@H]2[C@H]1C(=O)CCO
InChIInChI=1S/C15H24O4/c1-15(19)6-4-11-8-10(9-17)2-3-12(11)14(15)13(18)5-7-16/h4,6,10-12,14,16-17,19H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15+/m0/s1
InChIKeyFATQFNFWBMQXKG-ZCRGAIPPSA-N
MW268.35 g/mol
LogP0.90
Rot. Bonds4

About 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one

1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139590434) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139590434
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@@]1(O)C=C[C@H]2C[C@@H](CO)CC[C@@H]2[C@H]1C(=O)CCO
InChIInChI=1S/C15H24O4/c1-15(19)6-4-11-8-10(9-17)2-3-12(11)14(15)13(18)5-7-16/h4,6,10-12,14,16-17,19H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15+/m0/s1
InChIKeyFATQFNFWBMQXKG-ZCRGAIPPSA-N
XLogP0.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 139590434) is 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is C[C@@]1(O)C=C[C@H]2C[C@@H](CO)CC[C@@H]2[C@H]1C(=O)CCO.
What is the InChIKey of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is FATQFNFWBMQXKG-ZCRGAIPPSA-N. The full InChI is InChI=1S/C15H24O4/c1-15(19)6-4-11-8-10(9-17)2-3-12(11)14(15)13(18)5-7-16/h4,6,10-12,14,16-17,19H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15+/m0/s1.
What are the key properties of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 268.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-6-(hydroxymethyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139590434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).