(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one

C30H40O5 — CID 153280921

IUPAC(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one
SMILESC#C[C@@]12CC[C@@H](C)[C@@](C)(C(=O)C[C@](C)(C=C)COCc3ccc(OC)cc3)C1C1(CC2)OCCO1
InChIInChI=1S/C30H40O5/c1-7-27(4,21-33-20-23-9-11-24(32-6)12-10-23)19-25(31)28(5)22(3)13-14-29(8-2)15-16-30(26(28)29)34-17-18-35-30/h2,7,9-12,22,26H,1,13-21H2,3-6H3/t22-,26?,27+,28+,29+/m1/s1
InChIKeyZYPAVULTKIWNKO-JSIZISJOSA-N
MW480.65 g/mol
LogP5.57
Rot. Bonds9

About (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one

(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one (PubChem CID 153280921) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one
PubChem CID153280921
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one
SMILESC#C[C@@]12CC[C@@H](C)[C@@](C)(C(=O)C[C@](C)(C=C)COCc3ccc(OC)cc3)C1C1(CC2)OCCO1
InChIInChI=1S/C30H40O5/c1-7-27(4,21-33-20-23-9-11-24(32-6)12-10-23)19-25(31)28(5)22(3)13-14-29(8-2)15-16-30(26(28)29)34-17-18-35-30/h2,7,9-12,22,26H,1,13-21H2,3-6H3/t22-,26?,27+,28+,29+/m1/s1
InChIKeyZYPAVULTKIWNKO-JSIZISJOSA-N
XLogP5.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one with MolForge

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Related Compounds

1-[(3'aR,6'R,7'R)-7'-[(3R)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate
CID 153280848
(3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate
CID 158772067
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CID 58932908
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CID 25227644
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one?
The IUPAC name of (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one (CID 153280921) is (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one.
What is the SMILES notation for (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one?
The canonical SMILES for (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one is C#C[C@@]12CC[C@@H](C)[C@@](C)(C(=O)C[C@](C)(C=C)COCc3ccc(OC)cc3)C1C1(CC2)OCCO1.
What is the InChIKey of (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one?
The InChIKey is ZYPAVULTKIWNKO-JSIZISJOSA-N. The full InChI is InChI=1S/C30H40O5/c1-7-27(4,21-33-20-23-9-11-24(32-6)12-10-23)19-25(31)28(5)22(3)13-14-29(8-2)15-16-30(26(28)29)34-17-18-35-30/h2,7,9-12,22,26H,1,13-21H2,3-6H3/t22-,26?,27+,28+,29+/m1/s1.
What are the key properties of (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one?
(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one has a molecular weight of 480.65 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one is sourced from PubChem (CID 153280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).