(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol

C14H25NO2 — CID 163546696

IUPAC(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol
SMILESC=N[C@]1(C)C(O)C(O)CC2C1CC[C@H](C)[C@@H]2C
InChIInChI=1S/C14H25NO2/c1-8-5-6-11-10(9(8)2)7-12(16)13(17)14(11,3)15-4/h8-13,16-17H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13?,14-/m0/s1
InChIKeyFFPSVWUBBPUMCY-WVEDIGMRSA-N
MW239.36 g/mol
LogP1.87
Rot. Bonds1

About (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol

(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol (PubChem CID 163546696) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol.

Molecular Properties

Compound Name(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol
PubChem CID163546696
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol
SMILESC=N[C@]1(C)C(O)C(O)CC2C1CC[C@H](C)[C@@H]2C
InChIInChI=1S/C14H25NO2/c1-8-5-6-11-10(9(8)2)7-12(16)13(17)14(11,3)15-4/h8-13,16-17H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13?,14-/m0/s1
InChIKeyFFPSVWUBBPUMCY-WVEDIGMRSA-N
XLogP1.87
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol with MolForge

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Related Compounds

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cis-(1S,3R)-1,2,3-trimethylcyclopentane
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trans-(1S,2S)-2-methylcyclopropan-1-ol
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1,1,3-trimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-5-ol
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CID 131177200
(1R,2R,5S)-2,5-dimethylcyclohexan-1-ol
CID 12794034
3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
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Frequently Asked Questions

What is the IUPAC name of (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol?
The IUPAC name of (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol (CID 163546696) is (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol.
What is the SMILES notation for (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol?
The canonical SMILES for (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol is C=N[C@]1(C)C(O)C(O)CC2C1CC[C@H](C)[C@@H]2C.
What is the InChIKey of (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol?
The InChIKey is FFPSVWUBBPUMCY-WVEDIGMRSA-N. The full InChI is InChI=1S/C14H25NO2/c1-8-5-6-11-10(9(8)2)7-12(16)13(17)14(11,3)15-4/h8-13,16-17H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13?,14-/m0/s1.
What are the key properties of (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol?
(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol has a molecular weight of 239.36 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol is sourced from PubChem (CID 163546696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).