(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol

C15H28O3 — CID 71084265

IUPAC(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol
SMILESCO[C@H](O)[C@H](C)C1CCCC2CC[C@H](C)OCC21
InChIInChI=1S/C15H28O3/c1-10-7-8-12-5-4-6-13(14(12)9-18-10)11(2)15(16)17-3/h10-16H,4-9H2,1-3H3/t10-,11+,12?,13?,14?,15-/m0/s1
InChIKeyYKVDEKLTMKFAQJ-WLFKQHIQSA-N
MW256.39 g/mol
LogP2.82
Rot. Bonds3

About (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol

(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol (PubChem CID 71084265) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol
PubChem CID71084265
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol
SMILESCO[C@H](O)[C@H](C)C1CCCC2CC[C@H](C)OCC21
InChIInChI=1S/C15H28O3/c1-10-7-8-12-5-4-6-13(14(12)9-18-10)11(2)15(16)17-3/h10-16H,4-9H2,1-3H3/t10-,11+,12?,13?,14?,15-/m0/s1
InChIKeyYKVDEKLTMKFAQJ-WLFKQHIQSA-N
XLogP2.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol?
The IUPAC name of (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol (CID 71084265) is (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol.
What is the SMILES notation for (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol?
The canonical SMILES for (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol is CO[C@H](O)[C@H](C)C1CCCC2CC[C@H](C)OCC21.
What is the InChIKey of (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol?
The InChIKey is YKVDEKLTMKFAQJ-WLFKQHIQSA-N. The full InChI is InChI=1S/C15H28O3/c1-10-7-8-12-5-4-6-13(14(12)9-18-10)11(2)15(16)17-3/h10-16H,4-9H2,1-3H3/t10-,11+,12?,13?,14?,15-/m0/s1.
What are the key properties of (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol?
(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol has a molecular weight of 256.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol is sourced from PubChem (CID 71084265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).