[(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate

C29H33NO6 — CID 6710064

IUPAC[(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate
SMILESC=CC[C@@H](C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c2cc(OCc3ccccc3)ccc2N1C(=O)C=C)OC(C)=O
InChIInChI=1S/C29H33NO6/c1-6-11-22(34-19(3)31)17-25-28-27(35-29(4,5)36-28)23-16-21(33-18-20-12-9-8-10-13-20)14-15-24(23)30(25)26(32)7-2/h6-10,12-16,22,25,27-28H,1-2,11,17-18H2,3-5H3/t22-,25-,27-,28-/m0/s1
InChIKeyLMBKAPZCEACACF-DVHLBBAASA-N
MW491.58 g/mol
LogP5.26
Rot. Bonds9

About [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate

[(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate (PubChem CID 6710064) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate
PubChem CID6710064
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name[(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate
SMILESC=CC[C@@H](C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c2cc(OCc3ccccc3)ccc2N1C(=O)C=C)OC(C)=O
InChIInChI=1S/C29H33NO6/c1-6-11-22(34-19(3)31)17-25-28-27(35-29(4,5)36-28)23-16-21(33-18-20-12-9-8-10-13-20)14-15-24(23)30(25)26(32)7-2/h6-10,12-16,22,25,27-28H,1-2,11,17-18H2,3-5H3/t22-,25-,27-,28-/m0/s1
InChIKeyLMBKAPZCEACACF-DVHLBBAASA-N
XLogP5.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate with MolForge

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Related Compounds

[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate
CID 11451246
prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate
CID 6709995
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
1-[(3aS,7S,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]but-3-en-1-amine
CID 68637635
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
2-(2-ethenyl-4-phenylmethoxyphenoxy)acetic acid
CID 22261154
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
[2-[(2-methyloxiran-2-yl)methoxy]-4-phenylmethoxyphenyl] acetate
CID 123744890
[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate
CID 1201766
ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate
CID 139231262
1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one
CID 15928304
N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 166420523

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate?
The IUPAC name of [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate (CID 6710064) is [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate is C=CC[C@@H](C[C@H]1[C@@H]2OC(C)(C)O[C@H]2c2cc(OCc3ccccc3)ccc2N1C(=O)C=C)OC(C)=O.
What is the InChIKey of [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate?
The InChIKey is LMBKAPZCEACACF-DVHLBBAASA-N. The full InChI is InChI=1S/C29H33NO6/c1-6-11-22(34-19(3)31)17-25-28-27(35-29(4,5)36-28)23-16-21(33-18-20-12-9-8-10-13-20)14-15-24(23)30(25)26(32)7-2/h6-10,12-16,22,25,27-28H,1-2,11,17-18H2,3-5H3/t22-,25-,27-,28-/m0/s1.
What are the key properties of [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate?
[(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate has a molecular weight of 491.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3aS,4S,9bS)-2,2-dimethyl-8-phenylmethoxy-5-prop-2-enoyl-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-c]quinolin-4-yl]pent-4-en-2-yl] acetate is sourced from PubChem (CID 6710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).