(1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol

C17H22O2 — CID 101108309

IUPAC(1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
SMILESO[C@H]1CC[C@H](OCc2ccccc2)[C@H]2CC=CC[C@H]21
InChIInChI=1S/C17H22O2/c18-16-10-11-17(15-9-5-4-8-14(15)16)19-12-13-6-2-1-3-7-13/h1-7,14-18H,8-12H2/t14-,15+,16+,17+/m1/s1
InChIKeyGXCRSECSNDDKAN-QZWWFDLISA-N
MW258.36 g/mol
LogP3.31
Rot. Bonds3

About (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol

(1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol (PubChem CID 101108309) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
PubChem CID101108309
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
SMILESO[C@H]1CC[C@H](OCc2ccccc2)[C@H]2CC=CC[C@H]21
InChIInChI=1S/C17H22O2/c18-16-10-11-17(15-9-5-4-8-14(15)16)19-12-13-6-2-1-3-7-13/h1-7,14-18H,8-12H2/t14-,15+,16+,17+/m1/s1
InChIKeyGXCRSECSNDDKAN-QZWWFDLISA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139810577
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cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665
cis-(1S,2R)-2-phenylmethoxycyclobutan-1-amine
CID 10512782
(1R,3R,4S)-3-methyl-4-phenylmethoxycyclopentan-1-ol
CID 134527646
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol
CID 101457735

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol (CID 101108309) is (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol is O[C@H]1CC[C@H](OCc2ccccc2)[C@H]2CC=CC[C@H]21.
What is the InChIKey of (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
The InChIKey is GXCRSECSNDDKAN-QZWWFDLISA-N. The full InChI is InChI=1S/C17H22O2/c18-16-10-11-17(15-9-5-4-8-14(15)16)19-12-13-6-2-1-3-7-13/h1-7,14-18H,8-12H2/t14-,15+,16+,17+/m1/s1.
What are the key properties of (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol?
(1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol has a molecular weight of 258.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,8aR)-4-phenylmethoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 101108309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).