(4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one

C16H26O3 — CID 139118747

IUPAC(4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@@H]1C=C[C@@H]2CCCC(=O)[C@H]2[C@@H]1CC[C@H](O)CCO
InChIInChI=1S/C16H26O3/c1-11-5-6-12-3-2-4-15(19)16(12)14(11)8-7-13(18)9-10-17/h5-6,11-14,16-18H,2-4,7-10H2,1H3/t11-,12+,13+,14-,16-/m1/s1
InChIKeyUPRRWWISCIZIDJ-WZYWGQKZSA-N
MW266.38 g/mol
LogP2.32
Rot. Bonds5

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

(4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 139118747) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID139118747
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@@H]1C=C[C@@H]2CCCC(=O)[C@H]2[C@@H]1CC[C@H](O)CCO
InChIInChI=1S/C16H26O3/c1-11-5-6-12-3-2-4-15(19)16(12)14(11)8-7-13(18)9-10-17/h5-6,11-14,16-18H,2-4,7-10H2,1H3/t11-,12+,13+,14-,16-/m1/s1
InChIKeyUPRRWWISCIZIDJ-WZYWGQKZSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.32
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 (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one (CID 139118747) is (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one is C[C@@H]1C=C[C@@H]2CCCC(=O)[C@H]2[C@@H]1CC[C@H](O)CCO.
What is the InChIKey of (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is UPRRWWISCIZIDJ-WZYWGQKZSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-5-6-12-3-2-4-15(19)16(12)14(11)8-7-13(18)9-10-17/h5-6,11-14,16-18H,2-4,7-10H2,1H3/t11-,12+,13+,14-,16-/m1/s1.
What are the key properties of (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
(4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 266.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8R,8aR)-8-[(3S)-3,5-dihydroxypentyl]-7-methyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 139118747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).