(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol

C29H38O6 — CID 139713358

IUPAC(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol
SMILESC=CCC1(O)C(OCc2ccccc2)/C=C\C(OCOC)C(OCc2ccccc2)C(O)C1(C)C
InChIInChI=1S/C29H38O6/c1-5-18-29(31)25(33-19-22-12-8-6-9-13-22)17-16-24(35-21-32-4)26(27(30)28(29,2)3)34-20-23-14-10-7-11-15-23/h5-17,24-27,30-31H,1,18-21H2,2-4H3/b17-16-
InChIKeyMSODJMRBWHPPSA-MSUUIHNZSA-N
MW482.62 g/mol
LogP4.41
Rot. Bonds11

About (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol

(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol (PubChem CID 139713358) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol.

Molecular Properties

Compound Name(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol
PubChem CID139713358
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol
SMILESC=CCC1(O)C(OCc2ccccc2)/C=C\C(OCOC)C(OCc2ccccc2)C(O)C1(C)C
InChIInChI=1S/C29H38O6/c1-5-18-29(31)25(33-19-22-12-8-6-9-13-22)17-16-24(35-21-32-4)26(27(30)28(29,2)3)34-20-23-14-10-7-11-15-23/h5-17,24-27,30-31H,1,18-21H2,2-4H3/b17-16-
InChIKeyMSODJMRBWHPPSA-MSUUIHNZSA-N
XLogP4.41
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3Z,5R,6S,7R,9S)-5-(methoxymethoxy)-11,11-dimethyl-9-phenyl-2,6-bis(phenylmethoxy)-1-prop-2-enyl-8,10-dioxabicyclo[5.3.1]undec-3-ene
CID 11731462
(1S,3S,4R)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-ol
CID 102188862
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
CID 117070838
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
(1R,2R,4S,5R,6R)-2-ethenyl-6-(methoxymethoxy)-4-phenylmethoxybicyclo[3.2.1]octane
CID 11012104
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol?
The IUPAC name of (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol (CID 139713358) is (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol.
What is the SMILES notation for (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol?
The canonical SMILES for (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol is C=CCC1(O)C(OCc2ccccc2)/C=C\C(OCOC)C(OCc2ccccc2)C(O)C1(C)C.
What is the InChIKey of (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol?
The InChIKey is MSODJMRBWHPPSA-MSUUIHNZSA-N. The full InChI is InChI=1S/C29H38O6/c1-5-18-29(31)25(33-19-22-12-8-6-9-13-22)17-16-24(35-21-32-4)26(27(30)28(29,2)3)34-20-23-14-10-7-11-15-23/h5-17,24-27,30-31H,1,18-21H2,2-4H3/b17-16-.
What are the key properties of (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol?
(5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol has a molecular weight of 482.62 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-(methoxymethoxy)-2,2-dimethyl-4,8-bis(phenylmethoxy)-3-prop-2-enylcyclooct-5-ene-1,3-diol is sourced from PubChem (CID 139713358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).