(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol

C16H28O3S2 — CID 10936509

IUPAC(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)C2(O1)SCCCS2)/C(C)=C\CO
InChIInChI=1S/C16H28O3S2/c1-12(7-8-17)15(18-3)11-14-6-5-13(2)16(19-14)20-9-4-10-21-16/h7,13-15,17H,4-6,8-11H2,1-3H3/b12-7-/t13-,14+,15+/m1/s1
InChIKeyLWGOZIOFWCUXAL-ZRNYOZAESA-N
MW332.53 g/mol
LogP3.67
Rot. Bonds5

About (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol

(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol (PubChem CID 10936509) has the molecular formula C16H28O3S2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol
PubChem CID10936509
Molecular FormulaC16H28O3S2
Molecular Weight332.53 g/mol
Exact Mass332.15
IUPAC Name(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)C2(O1)SCCCS2)/C(C)=C\CO
InChIInChI=1S/C16H28O3S2/c1-12(7-8-17)15(18-3)11-14-6-5-13(2)16(19-14)20-9-4-10-21-16/h7,13-15,17H,4-6,8-11H2,1-3H3/b12-7-/t13-,14+,15+/m1/s1
InChIKeyLWGOZIOFWCUXAL-ZRNYOZAESA-N
XLogP3.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol?
The IUPAC name of (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol (CID 10936509) is (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol.
What is the SMILES notation for (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol?
The canonical SMILES for (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol is CO[C@@H](C[C@@H]1CC[C@@H](C)C2(O1)SCCCS2)/C(C)=C\CO.
What is the InChIKey of (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol?
The InChIKey is LWGOZIOFWCUXAL-ZRNYOZAESA-N. The full InChI is InChI=1S/C16H28O3S2/c1-12(7-8-17)15(18-3)11-14-6-5-13(2)16(19-14)20-9-4-10-21-16/h7,13-15,17H,4-6,8-11H2,1-3H3/b12-7-/t13-,14+,15+/m1/s1.
What are the key properties of (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol?
(Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol has a molecular weight of 332.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-methoxy-3-methyl-5-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]pent-2-en-1-ol is sourced from PubChem (CID 10936509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).