(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C30H40O2 — CID 68580530

IUPAC(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESC=CCCCCOc1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H40O2/c1-3-5-6-10-20-32-27-15-16-28-25(21-27)13-14-26-23-29(31,17-4-2)18-19-30(26,28)22-24-11-8-7-9-12-24/h3,7-9,11-12,15-16,21,26,31H,1,4-6,10,13-14,17-20,22-23H2,2H3/t26-,29-,30+/m1/s1
InChIKeyGGFUQHDSQYRWTF-XUEBXJBISA-N
MW432.65 g/mol
LogP7.18
Rot. Bonds10

About (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68580530) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68580530
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Name(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESC=CCCCCOc1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H40O2/c1-3-5-6-10-20-32-27-15-16-28-25(21-27)13-14-26-23-29(31,17-4-2)18-19-30(26,28)22-24-11-8-7-9-12-24/h3,7-9,11-12,15-16,21,26,31H,1,4-6,10,13-14,17-20,22-23H2,2H3/t26-,29-,30+/m1/s1
InChIKeyGGFUQHDSQYRWTF-XUEBXJBISA-N
XLogP7.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aS,10aR)-4a-benzyl-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68583460
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580775
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581280
(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 10186109
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580882
(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide
CID 68580740
(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
CID 10476693
(2R,3R)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
CID 142848204

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68580530) is (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is C=CCCCCOc1ccc2c(c1)CC[C@@H]1C[C@@](O)(CCC)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is GGFUQHDSQYRWTF-XUEBXJBISA-N. The full InChI is InChI=1S/C30H40O2/c1-3-5-6-10-20-32-27-15-16-28-25(21-27)13-14-26-23-29(31,17-4-2)18-19-30(26,28)22-24-11-8-7-9-12-24/h3,7-9,11-12,15-16,21,26,31H,1,4-6,10,13-14,17-20,22-23H2,2H3/t26-,29-,30+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 432.65 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68580530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).