7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol

C20H36O — CID 13480019

IUPAC7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
SMILESCCCCCCC1CCC2C(CCC3CC(O)CCC32)C1
InChIInChI=1S/C20H36O/c1-2-3-4-5-6-15-7-11-19-16(13-15)8-9-17-14-18(21)10-12-20(17)19/h15-21H,2-14H2,1H3
InChIKeyXJQOGHYMOHWWOY-UHFFFAOYSA-N
MW292.51 g/mol
LogP5.56
Rot. Bonds5

About 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol

7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol (PubChem CID 13480019) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol.

Molecular Properties

Compound Name7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
PubChem CID13480019
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
SMILESCCCCCCC1CCC2C(CCC3CC(O)CCC32)C1
InChIInChI=1S/C20H36O/c1-2-3-4-5-6-15-7-11-19-16(13-15)8-9-17-14-18(21)10-12-20(17)19/h15-21H,2-14H2,1H3
InChIKeyXJQOGHYMOHWWOY-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 139846520
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
3-tridecylcyclopentan-1-ol
CID 67606099
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895
[(2S,7S)-7-octyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl] octanoate
CID 70506564
(7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl) decanoate
CID 13480074

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol?
The IUPAC name of 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol (CID 13480019) is 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol.
What is the SMILES notation for 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol?
The canonical SMILES for 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol is CCCCCCC1CCC2C(CCC3CC(O)CCC32)C1.
What is the InChIKey of 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol?
The InChIKey is XJQOGHYMOHWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O/c1-2-3-4-5-6-15-7-11-19-16(13-15)8-9-17-14-18(21)10-12-20(17)19/h15-21H,2-14H2,1H3.
What are the key properties of 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol?
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol has a molecular weight of 292.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol is sourced from PubChem (CID 13480019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).