(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one

C20H30O4 — CID 10088265

IUPAC(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C[C@H]3[C@H]([C@@H]4O[C@@H]4CCC34OCCO4)[C@H]12
InChIInChI=1S/C20H30O4/c1-11(2)12-4-6-19(3)15(21)10-13-16(17(12)19)18-14(24-18)5-7-20(13)22-8-9-23-20/h11-14,16-18H,4-10H2,1-3H3/t12-,13+,14-,16+,17+,18-,19-/m1/s1
InChIKeyVRVHKMJCSZTGQM-NRHRVVPVSA-N
MW334.46 g/mol
LogP3.18
Rot. Bonds1

About (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one

(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one (PubChem CID 10088265) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one.

Molecular Properties

Compound Name(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one
PubChem CID10088265
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C[C@H]3[C@H]([C@@H]4O[C@@H]4CCC34OCCO4)[C@H]12
InChIInChI=1S/C20H30O4/c1-11(2)12-4-6-19(3)15(21)10-13-16(17(12)19)18-14(24-18)5-7-20(13)22-8-9-23-20/h11-14,16-18H,4-10H2,1-3H3/t12-,13+,14-,16+,17+,18-,19-/m1/s1
InChIKeyVRVHKMJCSZTGQM-NRHRVVPVSA-N
XLogP3.18
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one?
The IUPAC name of (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one (CID 10088265) is (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one.
What is the SMILES notation for (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one?
The canonical SMILES for (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one is CC(C)[C@H]1CC[C@]2(C)C(=O)C[C@H]3[C@H]([C@@H]4O[C@@H]4CCC34OCCO4)[C@H]12.
What is the InChIKey of (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one?
The InChIKey is VRVHKMJCSZTGQM-NRHRVVPVSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)12-4-6-19(3)15(21)10-13-16(17(12)19)18-14(24-18)5-7-20(13)22-8-9-23-20/h11-14,16-18H,4-10H2,1-3H3/t12-,13+,14-,16+,17+,18-,19-/m1/s1.
What are the key properties of (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one?
(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one has a molecular weight of 334.46 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one is sourced from PubChem (CID 10088265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).