(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol

C18H34O3 — CID 10851658

IUPAC(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol
SMILESCCCCCCCCOC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C
InChIInChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-21-13-18(20)15-11-14(12-16(18)19)17(15,2)3/h14-16,19-20H,4-13H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKeyZDNUYLQPIPKKLL-XLMAVXFVSA-N
MW298.47 g/mol
LogP3.52
Rot. Bonds9

About (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol

(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol (PubChem CID 10851658) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol
PubChem CID10851658
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol
SMILESCCCCCCCCOC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C
InChIInChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-21-13-18(20)15-11-14(12-16(18)19)17(15,2)3/h14-16,19-20H,4-13H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKeyZDNUYLQPIPKKLL-XLMAVXFVSA-N
XLogP3.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol (CID 10851658) is (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol is CCCCCCCCOC[C@@]1(O)[C@@H]2C[C@H](C[C@@H]1O)C2(C)C.
What is the InChIKey of (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is ZDNUYLQPIPKKLL-XLMAVXFVSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-21-13-18(20)15-11-14(12-16(18)19)17(15,2)3/h14-16,19-20H,4-13H2,1-3H3/t14-,15-,16+,18-/m1/s1.
What are the key properties of (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol?
(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 298.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 10851658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).