(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C16H28O4 — CID 12993411

IUPAC(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCOC(C)(C)[C@@H]1C[C@H]2[C@@](C)(CC[C@H](O)[C@]2(C)O)CC1=O
InChIInChI=1S/C16H28O4/c1-14(2,20-5)10-8-12-15(3,9-11(10)17)7-6-13(18)16(12,4)19/h10,12-13,18-19H,6-9H2,1-5H3/t10-,12+,13+,15+,16-/m1/s1
InChIKeyHUOANTZQIVQCSQ-QSCHEVOUSA-N
MW284.40 g/mol
LogP1.92
Rot. Bonds2

About (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 12993411) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID12993411
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCOC(C)(C)[C@@H]1C[C@H]2[C@@](C)(CC[C@H](O)[C@]2(C)O)CC1=O
InChIInChI=1S/C16H28O4/c1-14(2,20-5)10-8-12-15(3,9-11(10)17)7-6-13(18)16(12,4)19/h10,12-13,18-19H,6-9H2,1-5H3/t10-,12+,13+,15+,16-/m1/s1
InChIKeyHUOANTZQIVQCSQ-QSCHEVOUSA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 12993411) is (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is COC(C)(C)[C@@H]1C[C@H]2[C@@](C)(CC[C@H](O)[C@]2(C)O)CC1=O.
What is the InChIKey of (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is HUOANTZQIVQCSQ-QSCHEVOUSA-N. The full InChI is InChI=1S/C16H28O4/c1-14(2,20-5)10-8-12-15(3,9-11(10)17)7-6-13(18)16(12,4)19/h10,12-13,18-19H,6-9H2,1-5H3/t10-,12+,13+,15+,16-/m1/s1.
What are the key properties of (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 284.40 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5R,6S,8aS)-5,6-dihydroxy-3-(2-methoxypropan-2-yl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 12993411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).