(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol

C16H30O2 — CID 170527496

IUPAC(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
SMILESCCC[C@H]1CCC2CC[C@H](C(C)C)C(O)C2C1O
InChIInChI=1S/C16H30O2/c1-4-5-12-7-6-11-8-9-13(10(2)3)16(18)14(11)15(12)17/h10-18H,4-9H2,1-3H3/t11?,12-,13+,14?,15?,16?/m0/s1
InChIKeyOEXRYNPNXMFJHH-LTJIUFDJSA-N
MW254.41 g/mol
LogP3.22
Rot. Bonds3

About (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol

(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol (PubChem CID 170527496) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol.

Molecular Properties

Compound Name(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
PubChem CID170527496
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
SMILESCCC[C@H]1CCC2CC[C@H](C(C)C)C(O)C2C1O
InChIInChI=1S/C16H30O2/c1-4-5-12-7-6-11-8-9-13(10(2)3)16(18)14(11)15(12)17/h10-18H,4-9H2,1-3H3/t11?,12-,13+,14?,15?,16?/m0/s1
InChIKeyOEXRYNPNXMFJHH-LTJIUFDJSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol
CID 170528391
(2R,7R)-2,7-bis(2,4-dimethylpentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
CID 170528430
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
CID 170528336
(2R,7S)-7-ethyl-2-propan-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527722
1-ethyl-3-propan-2-yl-2-propylcyclopentane
CID 143346361
4-ethyl-2-methyl-11-propan-2-yl-12-propyltricyclo[6.4.0.03,5]dodecane
CID 91442066
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527257
2-ethyl-6-propan-2-ylcyclohexan-1-ol
CID 58534394
2-pentan-3-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
CID 170527852
trans-(1S,6R)-3-methyl-6-propan-2-ylcyclohexane-1,2-diol
CID 70559750
trans-(3R,6S)-3-methyl-6-propan-2-ylcyclohexane-1,2-diol
CID 130927478
1-methyl-3-propan-2-yl-2-propylcyclopentane
CID 123480438

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol?
The IUPAC name of (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol (CID 170527496) is (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol.
What is the SMILES notation for (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol?
The canonical SMILES for (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol is CCC[C@H]1CCC2CC[C@H](C(C)C)C(O)C2C1O.
What is the InChIKey of (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol?
The InChIKey is OEXRYNPNXMFJHH-LTJIUFDJSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-5-12-7-6-11-8-9-13(10(2)3)16(18)14(11)15(12)17/h10-18H,4-9H2,1-3H3/t11?,12-,13+,14?,15?,16?/m0/s1.
What are the key properties of (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol?
(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol has a molecular weight of 254.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol is sourced from PubChem (CID 170527496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).