(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C18H31O2P — CID 59880304

IUPAC(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CC#CC(C)(C)OP)[C@H]1CCC2C(O)CCC[C@@]21C
InChIInChI=1S/C18H31O2P/c1-13(7-5-11-17(2,3)20-21)14-9-10-15-16(19)8-6-12-18(14,15)4/h13-16,19H,6-10,12,21H2,1-4H3/t13-,14-,15?,16?,18-/m1/s1
InChIKeyYNIKUTRQQPBOKH-ALFILNPMSA-N
MW310.42 g/mol
LogP4.18
Rot. Bonds3

About (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 59880304) has the molecular formula C18H31O2P and a molecular weight of 310.42 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID59880304
Molecular FormulaC18H31O2P
Molecular Weight310.42 g/mol
Exact Mass310.21
IUPAC Name(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CC#CC(C)(C)OP)[C@H]1CCC2C(O)CCC[C@@]21C
InChIInChI=1S/C18H31O2P/c1-13(7-5-11-17(2,3)20-21)14-9-10-15-16(19)8-6-12-18(14,15)4/h13-16,19H,6-10,12,21H2,1-4H3/t13-,14-,15?,16?,18-/m1/s1
InChIKeyYNIKUTRQQPBOKH-ALFILNPMSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 90735496
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598317
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588
tert-butyl (5R)-5-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate;tert-butyl (5R)-5-[(1R,3aR,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 158115195
1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22121818
(6R)-6-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-2-methylhept-3-yn-2-ol
CID 57089693
(3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 11035948

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 59880304) is (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](CC#CC(C)(C)OP)[C@H]1CCC2C(O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is YNIKUTRQQPBOKH-ALFILNPMSA-N. The full InChI is InChI=1S/C18H31O2P/c1-13(7-5-11-17(2,3)20-21)14-9-10-15-16(19)8-6-12-18(14,15)4/h13-16,19H,6-10,12,21H2,1-4H3/t13-,14-,15?,16?,18-/m1/s1.
What are the key properties of (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 310.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 59880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).