(1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]

C22H32O5 — CID 10894120

IUPAC(1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
SMILESCOC1(OC)CC[C@]23O[C@]2(CC[C@@H]2C3=CC[C@@]3(C)[C@H]2CCC32OCCO2)C1
InChIInChI=1S/C22H32O5/c1-18-7-5-17-15(16(18)6-9-22(18)25-12-13-26-22)4-8-19-14-20(23-2,24-3)10-11-21(17,19)27-19/h5,15-16H,4,6-14H2,1-3H3/t15-,16-,18-,19+,21+/m0/s1
InChIKeyYGVIYXOOYKVXSN-XJEZRWEYSA-N
MW376.49 g/mol
LogP3.57
Rot. Bonds2

About (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]

(1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] (PubChem CID 10894120) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene].

Molecular Properties

Compound Name(1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
PubChem CID10894120
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
SMILESCOC1(OC)CC[C@]23O[C@]2(CC[C@@H]2C3=CC[C@@]3(C)[C@H]2CCC32OCCO2)C1
InChIInChI=1S/C22H32O5/c1-18-7-5-17-15(16(18)6-9-22(18)25-12-13-26-22)4-8-19-14-20(23-2,24-3)10-11-21(17,19)27-19/h5,15-16H,4,6-14H2,1-3H3/t15-,16-,18-,19+,21+/m0/s1
InChIKeyYGVIYXOOYKVXSN-XJEZRWEYSA-N
XLogP3.57
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The IUPAC name of (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] (CID 10894120) is (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene].
What is the SMILES notation for (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The canonical SMILES for (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] is COC1(OC)CC[C@]23O[C@]2(CC[C@@H]2C3=CC[C@@]3(C)[C@H]2CCC32OCCO2)C1.
What is the InChIKey of (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The InChIKey is YGVIYXOOYKVXSN-XJEZRWEYSA-N. The full InChI is InChI=1S/C22H32O5/c1-18-7-5-17-15(16(18)6-9-22(18)25-12-13-26-22)4-8-19-14-20(23-2,24-3)10-11-21(17,19)27-19/h5,15-16H,4,6-14H2,1-3H3/t15-,16-,18-,19+,21+/m0/s1.
What are the key properties of (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
(1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] has a molecular weight of 376.49 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,9'S,10'S,13'R)-15',15'-dimethoxy-5'-methylspiro[1,3-dioxolane-2,6'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] is sourced from PubChem (CID 10894120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).