(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane

C16H26O4 — CID 11087251

IUPAC(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane
SMILESC=C(C)[C@H]1COC2(CCCC2)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O4/c1-11(2)12-9-18-16(7-5-6-8-16)20-14(12)13-10-17-15(3,4)19-13/h12-14H,1,5-10H2,2-4H3/t12-,13-,14+/m1/s1
InChIKeyQKUWOUJIOCZQKF-MCIONIFRSA-N
MW282.38 g/mol
LogP3.02
Rot. Bonds2

About (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane

(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane (PubChem CID 11087251) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane
PubChem CID11087251
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane
SMILESC=C(C)[C@H]1COC2(CCCC2)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O4/c1-11(2)12-9-18-16(7-5-6-8-16)20-14(12)13-10-17-15(3,4)19-13/h12-14H,1,5-10H2,2-4H3/t12-,13-,14+/m1/s1
InChIKeyQKUWOUJIOCZQKF-MCIONIFRSA-N
XLogP3.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
CID 122545196
(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]
CID 154535606
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795
(3aS,4R,6S,6aR)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 7064562
CID 22827171
CID 22827171
(4R)-4-[(2S,3S)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10511350
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
CID 70790447
CID 70790447
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 11020641
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343

Frequently Asked Questions

What is the IUPAC name of (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane?
The IUPAC name of (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane (CID 11087251) is (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane.
What is the SMILES notation for (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane?
The canonical SMILES for (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane is C=C(C)[C@H]1COC2(CCCC2)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane?
The InChIKey is QKUWOUJIOCZQKF-MCIONIFRSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)12-9-18-16(7-5-6-8-16)20-14(12)13-10-17-15(3,4)19-13/h12-14H,1,5-10H2,2-4H3/t12-,13-,14+/m1/s1.
What are the key properties of (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane?
(8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane has a molecular weight of 282.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decane is sourced from PubChem (CID 11087251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).