methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate

C29H49FO4 — CID 66989120

IUPACmethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)F)CC[C@H]3[C@@H]2CCC12OCCO2
InChIInChI=1S/C29H49FO4/c1-20(8-7-14-26(2,3)30)22-9-10-23-21-11-17-29(33-18-19-34-29)28(5,16-13-25(31)32-6)24(21)12-15-27(22,23)4/h20-24H,7-19H2,1-6H3/t20-,21+,22-,23+,24+,27-,28-/m1/s1
InChIKeyPKYKHTVBVLWLPJ-IEIVMEHVSA-N
MW480.71 g/mol
LogP7.10
Rot. Bonds8

About methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate

methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate (PubChem CID 66989120) has the molecular formula C29H49FO4 and a molecular weight of 480.71 g/mol. Its IUPAC name is methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
PubChem CID66989120
Molecular FormulaC29H49FO4
Molecular Weight480.71 g/mol
Exact Mass480.36
IUPAC Namemethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)F)CC[C@H]3[C@@H]2CCC12OCCO2
InChIInChI=1S/C29H49FO4/c1-20(8-7-14-26(2,3)30)22-9-10-23-21-11-17-29(33-18-19-34-29)28(5,16-13-25(31)32-6)24(21)12-15-27(22,23)4/h20-24H,7-19H2,1-6H3/t20-,21+,22-,23+,24+,27-,28-/m1/s1
InChIKeyPKYKHTVBVLWLPJ-IEIVMEHVSA-N
XLogP7.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
The IUPAC name of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate (CID 66989120) is methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate is COC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)F)CC[C@H]3[C@@H]2CCC12OCCO2.
What is the InChIKey of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
The InChIKey is PKYKHTVBVLWLPJ-IEIVMEHVSA-N. The full InChI is InChI=1S/C29H49FO4/c1-20(8-7-14-26(2,3)30)22-9-10-23-21-11-17-29(33-18-19-34-29)28(5,16-13-25(31)32-6)24(21)12-15-27(22,23)4/h20-24H,7-19H2,1-6H3/t20-,21+,22-,23+,24+,27-,28-/m1/s1.
What are the key properties of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate?
methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate has a molecular weight of 480.71 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-[(2R)-6-fluoro-6-methylheptan-2-yl]-3a,6-dimethylspiro[1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-6-yl]propanoate is sourced from PubChem (CID 66989120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).