(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol

C14H26O3 — CID 118147016

IUPAC(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol
SMILESCOC1CCC2CC([C@H](C)C(O)O)CCC2C1
InChIInChI=1S/C14H26O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h9-16H,3-8H2,1-2H3/t9-,10?,11?,12?,13?/m0/s1
InChIKeyRUFTYRLLJDJATD-TWJXAIAZSA-N
MW242.36 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol

(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol (PubChem CID 118147016) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol
PubChem CID118147016
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol
SMILESCOC1CCC2CC([C@H](C)C(O)O)CCC2C1
InChIInChI=1S/C14H26O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h9-16H,3-8H2,1-2H3/t9-,10?,11?,12?,13?/m0/s1
InChIKeyRUFTYRLLJDJATD-TWJXAIAZSA-N
XLogP2.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol?
The IUPAC name of (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol (CID 118147016) is (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol.
What is the SMILES notation for (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol?
The canonical SMILES for (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol is COC1CCC2CC([C@H](C)C(O)O)CCC2C1.
What is the InChIKey of (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol?
The InChIKey is RUFTYRLLJDJATD-TWJXAIAZSA-N. The full InChI is InChI=1S/C14H26O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h9-16H,3-8H2,1-2H3/t9-,10?,11?,12?,13?/m0/s1.
What are the key properties of (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol?
(2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol has a molecular weight of 242.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propane-1,1-diol is sourced from PubChem (CID 118147016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).